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D-Threonine

Athanor · official

C4H9NO3 · 119.12 g/mol

IUPAC name: (2R,3S)-2-amino-3-hydroxybutanoic acid

Amino acids
Open in Athanor
The structure of D-Threonine
Drawn from its SMILES with RDKit
Harmful or irritantWarningHarmful if swallowed · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
(2R,3S)-2-amino-3-hydroxybutanoic acid
Synonyms
(2R,3S)-2-amino-3-hydroxybutanoic acid, (R)-Threonine, Threonine, D-
+ 34 more

D-Threonin, D-2-Amino-3-hydroxybutyric acid, SG6FYY47DD, EINECS 211-171-8, NSC 46702, BRN 1721643, CHEBI:16398, DTXSID70859087, 4-04-00-03171 (Beilstein Handbook Reference), NSC-46702, (R)Threonine, Threonine, D, RefChem:585113, DTXCID801323023, 211-171-8, H-D-Thr-OH, D-(+)-Threonine, MFCD00064269, D-thr, M02969, (2R,3S)-2-Amino-3-hydroxybutyric acid, DL-2-Amino-3-hydroxybutyric acid, (2R,3S)-2-amino-3-hydroxy-butanoic acid, (2R,3S)-2-Amino-3-hydroxybutanoic Acid; (2R,3S)-3-Hydroxy-2-aminobutanoic Acid; (R)-Threonine; NSC 46702, UNII-SG6FYY47DD, SCHEMBL92731, D-Threonine (H-D-Thr-OH), orb1303194, orb1705174, orb1940270, CHEMBL1232386, D-a-Amino-b-hydroxybutyric acid, SCHEMBL29585150, D-Threonine, >=98% (TLC)

Molecular formula
C4H9NO3
Empirical formula
C4H9NO3
Molecular weight
119.12 g/mol
Exact mass
119.05824
CAS number
632-20-2
PubChem CID
69435
Canonical SMILES
CC(C(C(=O)O)N)O
Isomeric SMILES
C[C@@H]([C@H](C(=O)O)N)O
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
InChIKey
AYFVYJQAPQTCCC-STHAYSLISA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.75
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
2
TPSA (Ų)
83.5 computed here · PubChem 83.6
Formal charge
0
XLogP3
-2.9 PubChem
Complexity
93 PubChem
Stereocenters
2 definedCIP: C2: S · C4: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C40.33%
  • H7.62%
  • N11.76%
  • O40.29%

Isotope pattern

100%119.0584.9%120.061121.063

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.22 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.32 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.01 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 119.12
  • log P ≤ 5 (Crippen): -1.22
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 20 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H302Harmful if swallowed (90% of reports)
  • H315Causes skin irritation (95% of reports)
  • H319Causes serious eye irritation (95% of reports)
  • H335May cause respiratory irritation (95% of reports)

Precautionary statements: P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (3)
  • [1] European Chemicals Agency (ECHA) · 232 reportsThis chemical does not meet GHS hazard criteria for 92.2% (214 of 232) of all reports.
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 5% (1 of 20) of reports.
  • [1] European Chemicals Agency (ECHA) · 20 reports · WarningH302, H315, H319, H335

Safety data sheets on the supplier’s page: Protheragen, Synthonix, Inc., Pi Chemicals.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.